1-{4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-methyl-2-phenoxybutan-1-one

• ChemBase编号: 560693
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)C(Oc2ccccc2)C(C)C)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C(=O)C(C(C)C)Oc1ccccc1
• InChI: InChI=1S/C19H27N5O2/c1-14(2)18(26-17-6-4-3-5-7-17)19(25)23-10-8-16(9-11-23)24-13-15(12-20)21-22-24/h3-7,13-14,16,18H,8-12,20H2,1-2H3
• InChIKey: DYDYHIDCYCKLMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-methyl-2-phenoxybutan-1-one
• IUPAC传统名: 1-{4-[4-(aminomethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-3-methyl-2-phenoxybutan-1-one
• 别名: ({1-[1-(3-methyl-2-phenoxybutanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine

理论计算性质

JChem

• Acid pKa: 16.484507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.109587
• LogD (pH = 7.4): 0.55601037
• Log P: 1.4543339
• 摩尔折射率: 110.4435 cm^3
• 极化性: 38.794456 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.23
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6